Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "quantum-chemistry" keyword
cclib 1.7.2
cclib is a Python library that provides parsers for output files of computational chemistry packa...8 versions - Latest release: almost 2 years ago - 6 dependent packages - 9 dependent repositories - 262 stars on GitHub
deepchem 2.6.1
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology5 versions - Latest release: over 2 years ago - 4 dependent repositories - 4,199 stars on GitHub
openfermion 1.5.1
The electronic structure package for quantum computers.6 versions - Latest release: over 1 year ago - 6 dependent packages - 1,339 stars on GitHub
openfermionpyscf 0.5
OpenFermion plugin to interface with the electronic structure package PySCF.1 version - Latest release: about 2 years ago - 1 dependent package - 90 stars on GitHub
nwchem 7.0.2
NWChem is actively developed by a consortium of developers and maintained by the Environmental Mo...1 version - Latest release: over 1 year ago - 1 dependent package - 375 stars on GitHub
tblite 0.2.1
Light-weight tight-binding framework3 versions - Latest release: almost 2 years ago - 3 dependent packages - 36 stars on GitHub
tblite-python 0.2.1
Light-weight tight-binding framework1 version - Latest release: almost 2 years ago - 36 stars on GitHub
simple-dftd3 0.6.0 💰
reimplementation of the DFT-D3 program7 versions - Latest release: about 2 years ago - 3 dependent packages - 26 stars on GitHub
qcelemental 0.25.1
Periodic table, physical constants, and molecule parsing for quantum chemistry.39 versions - Latest release: over 1 year ago - 9 dependent packages - 29 dependent repositories - 116 stars on GitHub
qubekit 2.1.1
QUBEKit is a Python based force field parameter derivation toolkit. Our aims are to allow users t...3 versions - Latest release: about 2 years ago - 76 stars on GitHub
scine-sparrow 3.1.0
3 versions - Latest release: over 1 year ago - 1 dependent package - 65 stars on GitHubscine-readuct 4.1.0
3 versions - Latest release: over 1 year ago - 1 dependent package - 14 stars on GitHubscine-utilities-python 6.0.0
3 versions - Latest release: over 1 year ago - 7 dependent packages - 3 stars on GitHubadcc 0.15.14
adcc (**ADC-connect**) is a python-based framework for performing the calculation of molecular sp...2 versions - Latest release: almost 2 years ago - 5 dependent repositories - 30 stars on GitHub
scine-utilsos 6.0.0
3 versions - Latest release: over 1 year ago - 7 dependent packages - 3 stars on GitHubscine-readuct-python 4.1.0
1 version - Latest release: over 1 year ago - 1 dependent package - 14 stars on GitHubscine-database-python 1.1.0
2 versions - Latest release: over 1 year ago - 2 dependent packages - 1 stars on GitHubdftd4-python 3.4.0
Python interface for the generally applicable atomic-charge dependent London dispersion correction.5 versions - Latest release: about 2 years ago - 1 dependent repositories - 112 stars on GitHub
dftd4 3.4.0
This program implements the D4 London dispersion correction for molecular and 3D periodic systems.7 versions - Latest release: about 2 years ago - 2 dependent packages - 1 dependent repositories - 112 stars on GitHub
scine-database 1.1.0
2 versions - Latest release: over 1 year ago - 1 dependent package - 1 stars on GitHubscine-xtb-python 1.0.2
1 version - Latest release: over 1 year ago - 0 stars on GitHubscine-xtb 1.0.2
3 versions - Latest release: over 1 year ago - 1 dependent package - 0 stars on GitHubqcfractal 0.15.7
A distributed compute and database platform for quantum chemistry.28 versions - Latest release: over 2 years ago - 1 dependent package - 4 dependent repositories - 120 stars on GitHub
qcfractal-dashboard 0.13.1
A distributed compute and database platform for quantum chemistry.6 versions - Latest release: about 4 years ago - 120 stars on GitHub
qcportal 0.15.8
A distributed compute and database platform for quantum chemistry.24 versions - Latest release: about 2 years ago - 4 dependent packages - 7 dependent repositories - 127 stars on GitHub
xtb-python 20.2
Python API for the extended tight binding program package2 versions - Latest release: almost 2 years ago - 1 dependent package - 9 dependent repositories - 80 stars on GitHub
censo 1.2.0
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles1 version - Latest release: about 2 years ago - 16 stars on GitHub
aqme 1.3.1
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows av...3 versions - Latest release: over 1 year ago - 57 stars on GitHub
geometric 0.9.7
Geometry optimization code that includes the TRIC coordinate system12 versions - Latest release: almost 5 years ago - 4 dependent packages - 4 dependent repositories - 81 stars on GitHub
qcengine 0.25.0
Quantum chemistry program executor and IO standardizer (QCSchema).34 versions - Latest release: over 1 year ago - 6 dependent packages - 9 dependent repositories - 128 stars on GitHub
scine-chemoton 2.2.0
2 versions - Latest release: over 1 year ago - 16 stars on GitHubloprop 0.3.5
4 versions - Latest release: over 2 years ago - 6 stars on GitHubmopac 22.0.5
Molecular Orbital PACkage3 versions - Latest release: over 1 year ago - 9 dependent repositories - 73 stars on GitHub
trexio 2.2.0
The TREXIO library defines a standard format for storing wave functions, together with an C-compa...2 versions - Latest release: almost 2 years ago - 28 stars on GitHub
schnetpack 1.0.1
SchNetPack aims to provide accessible atomistic neural networks that can be trained and applied o...3 versions - Latest release: over 1 year ago - 568 stars on GitHub
torchani 2.2.2
Accurate Neural Network Potential on PyTorch3 versions - Latest release: almost 2 years ago - 3 dependent packages - 7 dependent repositories - 372 stars on GitHub
openfermionpsi4 0.5
OpenFermion plugin to interface with the electronic structure package Psi4.1 version - Latest release: over 2 years ago - 1 dependent package - 73 stars on GitHub
forestopenfermion 0.0.6
OpenFermion is an open source package for compiling and analyzing quantum algorithms that simulat...1 version - Latest release: over 2 years ago - 68 stars on GitHub
ntpoly 2.7.1
A massively parallel library for computing the functions of sparse matrices.2 versions - Latest release: about 2 years ago - 2 dependent packages - 18 stars on GitHub
fqe 0.3.0
The Fermionic Quantum Emulator (FQE) is a light weight fermionic circuit simulator. The emulator ...2 versions - Latest release: over 1 year ago - 42 stars on GitHub
pennylane 0.23.0
PennyLane is a cross-platform Python library for differentiable programming of quantum computers....7 versions - Latest release: about 2 years ago - 4 dependent packages - 2 dependent repositories - 1,703 stars on GitHub
pennylane-qchem 0.17.0
PennyLane is a cross-platform Python library for differentiable programming of quantum computers....1 version - Latest release: about 2 years ago - 1,703 stars on GitHub
qcfractal-core 0.15.7
A distributed compute and database platform for quantum chemistry.14 versions - Latest release: over 2 years ago - 2 dependent packages - 120 stars on GitHub
scine-puffin 1.1.0
1 version - Latest release: over 1 year ago - 4 stars on GitHubcp2k 9.1.0
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic s...5 versions - Latest release: about 2 years ago - 574 stars on GitHub
quacc 0.0.2
A platform to enable high-throughput, database-driven quantum chemistry and computational materia...1 version - Latest release: almost 2 years ago - 26 stars on GitHub
cmiles 0.1.6
Generate canonical molecule identifiers for quantum chemistry database2 versions - Latest release: over 3 years ago - 1 dependent package - 1 dependent repositories - 23 stars on GitHub
xtb 6.5.1
Semiempirical Extended Tight-Binding Program Package9 versions - Latest release: almost 2 years ago - 4 dependent packages - 10 dependent repositories - 397 stars on GitHub
scine-core 4.0.2
3 versions - Latest release: over 1 year ago - 4 dependent packages - 3 stars on GitHublibconeangle 0.1.1
Library for calculating exact ligand cone angles1 version - Latest release: about 2 years ago - 10 stars on GitHub
cmiles-base 0.1.6
Generate canonical molecule identifiers for quantum chemistry database1 version - Latest release: over 3 years ago - 3 dependent packages - 23 stars on GitHub
cppe 0.3.1
C++ and Python library for Polarizable Embedding2 versions - Latest release: about 2 years ago - 17 stars on GitHub
scine-sparrow-python 3.1.0
3 versions - Latest release: over 1 year ago - 65 stars on GitHub
Related Keywords
computational-chemistry
29
chemistry
16
python
12
quantum-computing
7
electronic-structure
5
deep-learning
4
distributed-computing
4
database-platform
4
hacktoberfest
4
neural-network
4
tight-binding
4
cheminformatics
3
optimization
3
machine-learning
3
database
3
qcschema
3
pyscf
3
dispersion-correction
3
ase
3
quantum-algorithms
3
quantum-programming-language
3
qiskit
2
qml
2
quantum
2
autograd
2
quantum-machine-learning
2
strawberryfields
2
tensorflow
2
automatic-differentiation
2
pytorch
2
density-functional-theory
2
force-field
2
standards
2
cirq
2
quantum-mechanics
2
jax
2
differentiable-computing
2
hartree-fock
2
molecular-simulation
2
forcefield-parameterization
2
forcefield
2
quantum-circuit-simulator
1
quantum-chemistry-simulation
1
sparse-matrix
1
sparse-matrices
1
matrix-library
1
matrix-functions
1
massively-parallel
1
automation
1
hpc
1
material-science
1
simulation
1
computational-materials-science
1
dft
1
high-throughput
1
workflow
1
atomistic-simulations
1
ligands
1
molecular-features
1
embedding-models
1
optical-rotation
1
nmr-spectroscopy
1
spectroscopy
1
algebraic-diagrammatic-construction
1
adc
1
bioinformatics
1
physical-constant
1
periodic-table
1
nist
1
codata
1
parallel-computing
1
nwchem
1
electronic-structure-calculations
1
materials-science
1
drug-discovery
1
biology
1
linear-algebra
1
high-performance-computing
1
graph-algorithms
1
centrality
1
openfermion
1
forest
1
molecular-dynamics
1
condensed-matter
1
wave-function
1
library
1
semiempirical-methods
1
molecular-orbital-theory
1
dalton
1
python3
1
workflows
1
reproducibility
1
jupyter-notebooks
1